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	hartrees
Energy at 0K	-249.394765
Energy at 298.15K	-249.401588
HF Energy	-249.394765
Nuclear repulsion energy	198.971629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3085	2.71
2	A	3195	3043	10.05
3	A	3159	3009	24.20
4	A	3152	3002	27.32
5	A	3127	2979	0.26
6	A	3067	2922	32.15
7	A	3063	2918	13.96
8	A	2376	2263	27.58
9	A	1726	1645	19.50
10	A	1514	1442	9.93
11	A	1509	1438	8.86
12	A	1497	1426	5.44
13	A	1434	1366	1.55
14	A	1421	1354	2.50
15	A	1345	1281	1.38
16	A	1301	1239	0.27
17	A	1265	1205	0.66
18	A	1152	1097	0.67
19	A	1102	1050	3.80
20	A	1043	993	4.02
21	A	1012	964	0.62
22	A	971	925	4.95
23	A	874	833	3.47
24	A	816	778	6.78
25	A	767	731	43.93
26	A	674	642	1.52
27	A	577	550	1.26
28	A	401	382	0.31
29	A	369	351	0.11
30	A	240	228	0.59
31	A	211	201	3.10
32	A	147	140	4.79
33	A	45	43	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.747	-0.119	-0.081
N2	-2.472	-1.023	-0.025
C3	-0.890	1.025	-0.159
H4	-1.358	1.951	-0.476
C5	0.417	0.972	0.135
H6	0.983	1.896	0.034
C7	1.181	-0.240	0.566
H8	0.508	-1.097	0.659
H9	1.598	-0.049	1.563
C10	2.326	-0.567	-0.404
H11	1.937	-0.796	-1.400
H12	3.023	0.272	-0.495
H13	2.889	-1.435	-0.051

	C1	N2	C3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1597	1.4320	2.1433	2.4327	3.3954	3.0011	2.5663	3.7274	4.1098	3.9711	4.8040	4.8188
N2	1.1597		2.5913	3.2073	3.5139	4.5234	3.7823	3.0577	4.4757	4.8337	4.6236	5.6648	5.3762
C3	1.4320	2.5913		1.0849	1.3404	2.0748	2.5332	2.6699	3.2107	3.5970	3.5848	3.9994	4.5107
H4	2.1433	3.2073	1.0849		2.1174	2.3972	3.5126	3.7502	4.1109	4.4632	4.3884	4.6925	5.4485
C5	2.4327	3.5139	1.3404	2.1174		1.0889	1.4966	2.1367	2.1158	2.5110	2.7918	2.7717	3.4556
H6	3.3954	4.5234	2.0748	2.3972	1.0889		2.2108	3.0951	2.5495	2.8399	3.1962	2.6613	3.8392
C7	3.0011	3.7823	2.5332	3.5126	1.4966	2.2108		1.0942	1.0974	1.5351	2.1781	2.1863	2.1734
H8	2.5663	3.0577	2.6699	3.7502	2.1367	3.0951	1.0942		1.7618	2.1718	2.5250	3.0880	2.5078
H9	3.7274	4.4757	3.2107	4.1109	2.1158	2.5495	1.0974	1.7618		2.1599	3.0742	2.5237	2.4882
C10	4.1098	4.8337	3.5970	4.4632	2.5110	2.8399	1.5351	2.1718	2.1599		1.0936	1.0950	1.0931
H11	3.9711	4.6236	3.5848	4.3884	2.7918	3.1962	2.1781	2.5250	3.0742	1.0936		1.7716	1.7706
H12	4.8040	5.6648	3.9994	4.6925	2.7717	2.6613	2.1863	3.0880	2.5237	1.0950	1.7716		1.7690
H13	4.8188	5.3762	4.5107	5.4485	3.4556	3.8392	2.1734	2.5078	2.4882	1.0931	1.7706	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.082	C1	C3	C5	122.651
N2	C1	C3	178.044	C3	C5	H6	116.939
C3	C5	C7	126.399	H4	C3	C5	121.266
C5	C7	H8	110.147	C5	C7	H9	108.320
C5	C7	C10	111.829	H6	C5	C7	116.652
C7	C10	H11	110.787	C7	C10	H12	111.364
C7	C10	H13	110.447	H8	C7	H9	107.008
H8	C7	C10	110.255	H9	C7	C10	109.136
H11	C10	H12	108.090	H11	C10	H13	108.135
H12	C10	H13	107.897

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.076
2	N	-0.467
3	C	0.170
4	H	0.194
5	C	-0.121
6	H	0.163
7	C	-0.165
8	H	0.175
9	H	0.174
10	C	-0.547
11	H	0.171
12	H	0.159
13	H	0.169

	x	y	z	Total
	3.544	2.635	0.043	4.416
CHELPG
AIM
ESP

	x	y	z
x	12.437	1.180	0.443
y	1.180	8.996	-0.193
z	0.443	-0.193	6.774

<r²>	199.483
(<r²>)^1/2	14.124

All results from a given calculation for C5H7N ((Z)-2-Pentenenitrile)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₇N ((Z)-2-Pentenenitrile)